63867-93-6 (C25H27NO4)

Structural Information

Molecular Formula

SMILES

C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C25H27NO4/c27-18-6-4-16-11-21-19-3-1-2-8-25(19,20(16)13-18)9-10-26(21)14-22(28)17-5-7-23-24(12-17)30-15-29-23/h4-7,12-13,19,21,27H,1-3,8-11,14-15H2/t19-,21+,25+/m0/s1

InChIKey

KTZMKVIXNOXBMH-PIBDYAPNSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	406.201276	194.5
[M+Na]+	428.183218	198.0
[M-H]-	404.186724	201.3
[M+NH4]+	423.227823	206.6
[M+K]+	444.157158	194.2
[M+H-H2O]+	388.191260	183.8
[M+HCOO]-	450.192201	200.0
[M+CH3COO]-	464.207851	201.4
[M+Na-2H]-	426.168666	195.1
[M]+	405.19345142	189.8
[M]-	405.19454858	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.201276

194.5

[M+Na]+

428.183218

198.0

[M-H]-

404.186724

201.3

[M+NH4]+

423.227823

206.6

[M+K]+

444.157158

194.2

[M+H-H2O]+

388.191260

183.8

[M+HCOO]-

450.192201

200.0

[M+CH3COO]-

464.207851

201.4

[M+Na-2H]-

426.168666

195.1

[M]+

405.19345142

189.8

[M]-

405.19454858

189.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

63867-93-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe